ARCHER2 Weekly Newsletter

High-performance materials modelling using CASTEP on ARCHER2

Webinar Wednesday 19th January 2022 15:00 - 16:00

CASTEP is a high-performance materials modelling program, which uses quantum mechanics to predict the physical, chemical and electronic properties of materials.

CASTEP is parallelised using OpenMP and MPI, and is widely used on HPC facilities, including ARCHER and ARCHER2, where it typically consumes 5% of monthly CPU cycles.

In this webinar I will introduce CASTEP and its capabilities, the research problems it can tackle, its research software engineering and parallelisation strategies, and how CASTEP’s parallel performance has improved through successive developments and innovations. Many of these improvements have been funded by the ARCHER and ARCHER2 eCSE programmes, and I will also present early results from a current ARCHER2 eCSE project.

All welcome.

Further details

Introduction to ARCHER2 for Software Developers

Online 31 January - 1 February 2022 10:00 - 16:00 GMT

The lesson aims to answer the following questions:

  • What hardware is available on ARCHER2?
    • What does they consist of (login nodes, compute nodes, file systems, backup)?
    • How does this impact me as a user?
  • How can I access ARCHER2 interactively and transfer data?
  • What does the ARCHER2 application development environment look like and how do I use it?
  • How do I write job submission scripts and submit them to the ARCHER2 scheduler?
  • How can I be a good ARCHER2 citizen?
  • How can I check what resources I am using and look at historical usage?

Target Audience:

This lesson provides an introduction to using ARCHER2 for user who:

  • have already used other HPC systems; and
  • want to compile (and possibly) develop HPC software on ARCHER2.

Further details

ARCHER2 Embedded CSE (eCSE) call

We are very pleased to announce that the 6th ARCHER2 eCSE call (ARCHER2 eCSE06) is now open for proposals. The deadline for submitting documents for technical evaluation is 16:00 on 22nd Feb 2022 with the final deadline for proposal submission being 16:00 on 15th Mar 2022.

Embedded CSE (eCSE) support provides funding to the ARCHER2 user community to develop software in a sustainable manner to run on the ARCHER2 system. For this call, software which results in research which is within the remit of EPSRC is eligible. Funding can be requested for staff located at the institution of the PI, third parties, or can include staff from the centralised CSE support team or a mixture of the above. Proposals may request effort from between 1 and 12 person months (inclusive).

More details of how to apply are available by following the link to the eCSE calls page from here

together with details of the application and review process, assessment criteria eligibility, etc.

eCSE call dates

Deadline for submitting eCSE06 documents for technical evaluation: 16:00 on Tuesday 22nd February 2022

Deadline for final eCSE06 submission: 16:00 Tuesday 15th March 2022

A recent webinar can be found here:

which includes a walk through of the submission of a proposal.

Upcoming ARCHER2 Training

  • High-performance materials modelling using CASTEP on ARCHER2 Online Wednesday 19th January 2022 15:00 - 16:00
  • Introduction to ARCHER2 for Software Developers, Online, 31 January - 1 February 2022 10:00 - 16:00 GMT
  • Message-passing Programming with MPI, Online, always-open self-service course
  • Shared Memory Programming with OpenMP, Online, always-open self-service course

Further details

New virtual tutorials will be announced soon via: ARCHER2 website:


Recordings of past courses and virtual tutorials can be found here: